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sc::IntegralCints(3)		     MPQC		  sc::IntegralCints(3)

NAME
       sc::IntegralCints - IntegralCints computes integrals between Gaussian
       basis functions.

SYNOPSIS
       #include	<cints.h>

       Inherits	sc::Integral.

   Public Member Functions
       IntegralCints (const Ref< GaussianBasisSet > &b1=0, const Ref<
	   GaussianBasisSet > &b2=0, const Ref<	GaussianBasisSet > &b3=0,
	   const Ref< GaussianBasisSet > &b4=0)
       IntegralCints (StateIn &)
       IntegralCints (const Ref< KeyVal	> &)
       void save_data_state (StateOut &)
	   Save	the base classes (with save_data_state)	and the	members	in the
	   same	order that the StateIn CTOR initializes	them.
       Integral	* clone	()
	   Clones the given Integral factory. The new factory may need to have
	   set_basis and set_storage to	be called on it.
       size_t storage_required_eri (const Ref< GaussianBasisSet	> &b1, const
	   Ref<	GaussianBasisSet > &b2=0, const	Ref< GaussianBasisSet >	&b3=0,
	   const Ref< GaussianBasisSet > &b4=0)
	   Returns how much storage will be needed to initialize a two-body
	   integrals evaluator for electron repulsion integrals.
       size_t storage_required_grt (const Ref< GaussianBasisSet	> &b1, const
	   Ref<	GaussianBasisSet > &b2=0, const	Ref< GaussianBasisSet >	&b3=0,
	   const Ref< GaussianBasisSet > &b4=0)
	   Returns how much storage will be needed to initialize a two-body
	   integrals evaluator for linear R12 integrals.
       CartesianIter * new_cartesian_iter (int)
	   Return a CartesianIter object.
       RedundantCartesianIter *	new_redundant_cartesian_iter (int)
	   Return a RedundantCartesianIter object.
       RedundantCartesianSubIter * new_redundant_cartesian_sub_iter (int)
	   Return a RedundantCartesianSubIter object.
       SphericalTransformIter *	new_spherical_transform_iter (int l, int
	   inv=0, int subl=-1)
	   Return a SphericalTransformIter object.
       const SphericalTransform	* spherical_transform (int l, int inv=0, int
	   subl=-1)
	   Return a SphericalTransform object.
       Ref< OneBodyInt > overlap ()
	   Return a OneBodyInt that computes the overlap.
       Ref< OneBodyInt > kinetic ()
	   Return a OneBodyInt that computes the kinetic energy.
       Ref< OneBodyInt > point_charge (const Ref< PointChargeData > &=0)
	   Return a OneBodyInt that computes the integrals for interactions
	   with	point charges.
       Ref< OneBodyInt > nuclear ()
	   Return a OneBodyInt that computes the nuclear repulsion integrals.
       Ref< OneBodyInt > hcore ()
	   Return a OneBodyInt that computes the core Hamiltonian integrals.
       Ref< OneBodyInt > efield_dot_vector (const Ref< EfieldDotVectorData >
	   &=0)
	   Return a OneBodyInt that computes the electric field	integrals
	   dotted with a given vector.
       Ref< OneBodyInt > dipole	(const Ref< DipoleData > &=0)
	   Return a OneBodyInt that computes electric dipole moment integrals.
       Ref< OneBodyInt > quadrupole (const Ref<	DipoleData > &=0)
	   Return a OneBodyInt that computes electric quadrupole moment
	   integrals.
       Ref< OneBodyDerivInt > overlap_deriv ()
	   Return a OneBodyDerivInt that computes overlap derivatives.
       Ref< OneBodyDerivInt > kinetic_deriv ()
	   Return a OneBodyDerivInt that computes kinetic energy derivatives.
       Ref< OneBodyDerivInt > nuclear_deriv ()
	   Return a OneBodyDerivInt that computes nuclear repulsion
	   derivatives.
       Ref< OneBodyDerivInt > hcore_deriv ()
	   Return a OneBodyDerivInt that computes core Hamiltonian
	   derivatives.
       Ref< TwoBodyInt > electron_repulsion ()
	   Return a TwoBodyInt that computes electron repulsion	integrals.
       Ref< TwoBodyInt > grt ()
	   Return a TwoBodyInt that computes two-electron integrals specific
	   to linear R12 methods.
       Ref< TwoBodyDerivInt > electron_repulsion_deriv ()
	   Return a TwoBodyDerivInt that computes electron repulsion
	   derivatives.
       void set_basis (const Ref< GaussianBasisSet > &b1, const	Ref<
	   GaussianBasisSet > &b2=0, const Ref<	GaussianBasisSet > &b3=0,
	   const Ref< GaussianBasisSet > &b4=0)
	   Set the basis set for each center.

   Additional Inherited	Members
Detailed Description
       IntegralCints computes integrals	between	Gaussian basis functions.

Member Function	Documentation
   Ref<OneBodyInt> sc::IntegralCints::dipole (const Ref< DipoleData > &	= 0)
       [virtual]
       Return a	OneBodyInt that	computes electric dipole moment	integrals. The
       canonical order of integrals in a set is	x, y, z.

       Implements sc::Integral.

   Ref<OneBodyInt> sc::IntegralCints::efield_dot_vector	(const Ref<
       EfieldDotVectorData > & = 0) [virtual]
       Return a	OneBodyInt that	computes the electric field integrals dotted
       with a given vector.

       Implements sc::Integral.

   Ref<TwoBodyInt> sc::IntegralCints::grt () [virtual]
       Return a	TwoBodyInt that	computes two-electron integrals	specific to
       linear R12 methods. According to	the convention in the literature, 'g'
       stands for electron repulsion integral, 'r' for the integral of r12
       operator, and 't' for the commutator integrals. Implementation for this
       kind of TwoBodyInt is optional.

       Reimplemented from sc::Integral.

   CartesianIter* sc::IntegralCints::new_cartesian_iter	(int) [virtual]
       Return a	CartesianIter object. The caller is responsible	for freeing
       the object.

       Implements sc::Integral.

   RedundantCartesianIter* sc::IntegralCints::new_redundant_cartesian_iter
       (int) [virtual]
       Return a	RedundantCartesianIter object. The caller is responsible for
       freeing the object.

       Implements sc::Integral.

   RedundantCartesianSubIter*
       sc::IntegralCints::new_redundant_cartesian_sub_iter (int) [virtual]
       Return a	RedundantCartesianSubIter object. The caller is	responsible
       for freeing the object.

       Implements sc::Integral.

   SphericalTransformIter* sc::IntegralCints::new_spherical_transform_iter
       (int l, int inv = 0, int	subl = -1) [virtual]
       Return a	SphericalTransformIter object. The caller is responsible for
       freeing the object.

       Implements sc::Integral.

   Ref<OneBodyInt> sc::IntegralCints::nuclear () [virtual]
       Return a	OneBodyInt that	computes the nuclear repulsion integrals.
       Charges from the	atoms on center	one are	used. If center	two is not
       identical to center one,	then the charges on center two are included as
       well.

       Implements sc::Integral.

   Ref<OneBodyInt> sc::IntegralCints::point_charge (const Ref< PointChargeData
       > & = 0)	[virtual]
       Return a	OneBodyInt that	computes the integrals for interactions	with
       point charges.

       Implements sc::Integral.

   Ref<OneBodyInt> sc::IntegralCints::quadrupole (const	Ref< DipoleData	> & =
       0) [virtual]
       Return a	OneBodyInt that	computes electric quadrupole moment integrals.
       The canonical order of integrals	in a set is x^2, xy, xz, y^2, yz, z^2.

       Implements sc::Integral.

   void	sc::IntegralCints::save_data_state (StateOut &)	[virtual]
       Save the	base classes (with save_data_state) and	the members in the
       same order that the StateIn CTOR	initializes them. This must be
       implemented by the derived class	if the class has data.

       Reimplemented from sc::Integral.

   const SphericalTransform* sc::IntegralCints::spherical_transform (int l,
       int inv = 0, int	subl = -1) [virtual]
       Return a	SphericalTransform object. The pointer is only valid while
       this Integral object is valid.

       Implements sc::Integral.

   size_t sc::IntegralCints::storage_required_eri (const Ref< GaussianBasisSet
       > & b1, const Ref< GaussianBasisSet > & b2 = 0, const Ref<
       GaussianBasisSet	> & b3 = 0, const Ref< GaussianBasisSet	> & b4 = 0)
       [virtual]
       Returns how much	storage	will be	needed to initialize a two-body
       integrals evaluator for electron	repulsion integrals.

       Reimplemented from sc::Integral.

   size_t sc::IntegralCints::storage_required_grt (const Ref< GaussianBasisSet
       > & b1, const Ref< GaussianBasisSet > & b2 = 0, const Ref<
       GaussianBasisSet	> & b3 = 0, const Ref< GaussianBasisSet	> & b4 = 0)
       [virtual]
       Returns how much	storage	will be	needed to initialize a two-body
       integrals evaluator for linear R12 integrals.

       Reimplemented from sc::Integral.

Author
       Generated automatically by Doxygen for MPQC from	the source code.

Version	2.3.1			Sun Aug	30 2020		  sc::IntegralCints(3)

NAME | SYNOPSIS | Detailed Description | Member Function Documentation | Author

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